7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide

C21H18F4N4O2 — CID 11419121

IUPAC7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2cn1
InChIInChI=1S/C21H18F4N4O2/c1-26-19(30)18-9-13-3-2-12(8-14(13)11-28-18)6-7-27-20(31)29-15-4-5-17(22)16(10-15)21(23,24)25/h2-5,8-11H,6-7H2,1H3,(H,26,30)(H2,27,29,31)
InChIKeyVOUWWDODJIGHCX-UHFFFAOYSA-N
MW434.39 g/mol
LogP4.12
Rot. Bonds5

About 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide

7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide (PubChem CID 11419121) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
PubChem CID11419121
Molecular FormulaC21H18F4N4O2
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2cn1
InChIInChI=1S/C21H18F4N4O2/c1-26-19(30)18-9-13-3-2-12(8-14(13)11-28-18)6-7-27-20(31)29-15-4-5-17(22)16(10-15)21(23,24)25/h2-5,8-11H,6-7H2,1H3,(H,26,30)(H2,27,29,31)
InChIKeyVOUWWDODJIGHCX-UHFFFAOYSA-N
XLogP4.12
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
The IUPAC name of 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide (CID 11419121) is 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide.
What is the SMILES notation for 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide is CNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2cn1.
What is the InChIKey of 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
The InChIKey is VOUWWDODJIGHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c1-26-19(30)18-9-13-3-2-12(8-14(13)11-28-18)6-7-27-20(31)29-15-4-5-17(22)16(10-15)21(23,24)25/h2-5,8-11H,6-7H2,1H3,(H,26,30)(H2,27,29,31).
What are the key properties of 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide has a molecular weight of 434.39 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 11419121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).